(1H-1,3-benzodiazol-2-ylmethyl)[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine

• ChemBase编号: 844743
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H19N5/c1-21(9-12-8-15(20-19-12)11-6-7-11)10-16-17-13-4-2-3-5-14(13)18-16/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: RYZNVAGDBUMZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• 别名: (1H-benzimidazol-2-ylmethyl)[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.479284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.57681
• LogD (pH = 7.4): 1.9982263
• Log P: 2.0075269
• 摩尔折射率: 82.9591 cm^3
• 极化性: 32.832718 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.52
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5